Abstract
Computational approaches based on predictive software used for computer-aided drug design to improve the quality control of drugs become a key tool in the selection and prioritization of drug targets. Seventeen identified compounds isolated from hydroalcoholic extracts of Erodium glaucophyllum flowers were subjected to in silico ADME and target prediction to evaluate their pharmacokinetics, drug-likeness and coupled target classes using Swiss ADME and Swiss Target Prediction programs. Results revealed that most of the tested compounds displayed good oral bioavailability and skin permeation suggesting that they are easily absorbed. They are also able to penetrate the blood-brain barrier and therefore to affect the central nervous system (CNS). Target predictions indicate that all tested bioactive molecules (results shown only for gallic acid and luteolin) may be effectively coupled with a various number of essential enzymes and proteins reinforcing their behavior to be served for feature docking studies.